NCID-ZINC05607750

MMsINC code: MMs02480131

• Type: Neutral
• Formula: C₂₉H₄₇N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)C)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C29H47N5O7/c1-15(2)12-21(31-25(36)18(7)30)26(37)33-23(14-19-8-10-20(35)11-9-19)27(38)32-22(13-16(3)4)28(39)34-24(17(5)6)29(40)41/h8-11,15-18,21-24,35H,12-14,30H2,1-7H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)(H,40,41)/t18-,21-,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=177.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.723 g/mol
• logS: -5.61224
• SlogP: 1.05387
• Reactive groups: 0

Topological Properties

• Globularity: 0.104815
• Sterimol/B1: 3.42121
• Sterimol/B2: 3.43416
• Sterimol/B3: 7.06134
• Sterimol/B4: 9.71467
• Sterimol/L: 22.0084

Surface and Volume Properties

• Accessible surface: 916.847
• Positive charged surface: 625.9
• Negative charged surface: 290.947
• Volume: 565.5
• Hydrophobic surface: 528.198
• Hydrophilic surface: 388.649

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0